# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fxm-xy-re4
_database_code_depnum_ccdc_archive 'CCDC 1553470'
_audit_update_record             
;
2017-06-03 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_audit_creation_date             2017-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H27 Cl O4'
_chemical_formula_sum            'C34 H27 Cl O4'
_chemical_formula_weight         535.00
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.8907(6)
_cell_length_b                   13.0963(8)
_cell_length_c                   19.4170(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2769.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    293.57(10)
_cell_measurement_theta_max      72.1870
_cell_measurement_theta_min      4.5350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16513
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.666
_diffrn_reflns_theta_min         4.554
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.57(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00  104.00   1.0000    3.1500
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    3.1500
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   63.00   1.0000    3.1500
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   55.00   1.0000    3.1500
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00  104.00   1.0000    3.1500
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00  104.00   1.0000    3.1500
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  -31.00   53.00   1.0000    3.1500
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega    1.00   75.00   1.0000    3.1500
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  9 omega  -31.00   53.00   1.0000    3.1500
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega    1.00   75.00   1.0000    3.1500
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00  126.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega  100.00  178.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega   90.00  175.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   65.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0266192000
_diffrn_orient_matrix_UB_12      -0.0655292000
_diffrn_orient_matrix_UB_13      -0.0641356000
_diffrn_orient_matrix_UB_21      0.0117903000
_diffrn_orient_matrix_UB_22      -0.0975480000
_diffrn_orient_matrix_UB_23      0.0438699000
_diffrn_orient_matrix_UB_31      -0.1384618000
_diffrn_orient_matrix_UB_32      0.0042401000
_diffrn_orient_matrix_UB_33      0.0160830000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                4919
_reflns_number_total             5272
_reflns_odcompleteness_completeness 97.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+0.1370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1407
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00F(H00F)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00C)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011)
2.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C)
2.e Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl00 Cl 1.10315(10) 0.33518(9) 0.32672(7) 0.0923(4) Uani 1 1 d . . . . .
O002 O 0.5674(2) 0.49709(18) 0.36027(11) 0.0555(5) Uani 1 1 d . . . . .
H002 H 0.5138 0.4535 0.3563 0.083 Uiso 1 1 calc GR . . . .
O003 O 0.6939(2) 0.89908(19) 0.36927(14) 0.0634(6) Uani 1 1 d . . . . .
O004 O 0.3961(2) 0.4309(2) 0.44361(12) 0.0666(7) Uani 1 1 d . . . . .
O005 O 0.5362(2) 0.85385(19) 0.22011(11) 0.0602(6) Uani 1 1 d . . . . .
C006 C 0.6287(2) 0.6264(2) 0.43616(13) 0.0407(6) Uani 1 1 d . . . . .
C007 C 0.5228(3) 0.6422(2) 0.54744(14) 0.0473(7) Uani 1 1 d . . . . .
C008 C 0.4626(3) 0.5111(2) 0.46793(15) 0.0478(6) Uani 1 1 d . . . . .
C009 C 0.5545(3) 0.5451(2) 0.42148(13) 0.0429(6) Uani 1 1 d . . . . .
C00A C 0.6145(3) 0.6775(2) 0.50099(13) 0.0436(6) Uani 1 1 d . . . . .
C00B C 0.5201(3) 1.0537(3) 0.38788(17) 0.0581(8) Uani 1 1 d . . . . .
H00B H 0.6028 1.0715 0.3896 0.070 Uiso 1 1 calc R . . . .
C00C C 0.6598(3) 0.7037(2) 0.31671(14) 0.0465(6) Uani 1 1 d . . . . .
H00A H 0.7212 0.7402 0.2901 0.056 Uiso 1 1 calc R . . . .
H00C H 0.6321 0.6466 0.2890 0.056 Uiso 1 1 calc R . . . .
C00D C 0.4877(3) 0.9542(2) 0.37378(14) 0.0479(6) Uani 1 1 d . . . . .
C00E C 0.7219(3) 0.6611(2) 0.38240(13) 0.0431(6) Uani 1 1 d . . . . .
H00E H 0.7678 0.7178 0.4030 0.052 Uiso 1 1 calc R . . . .
C00F C 0.5509(3) 0.7751(2) 0.32889(14) 0.0451(6) Uani 1 1 d . . . . .
H00F H 0.4922 0.7418 0.3599 0.054 Uiso 1 1 calc R . . . .
C00G C 0.8152(3) 0.5776(2) 0.36642(14) 0.0455(6) Uani 1 1 d . . . . .
C00H C 0.3804(3) 0.7315(2) 0.23921(15) 0.0494(7) Uani 1 1 d . . . . .
C00I C 0.6877(3) 0.7610(3) 0.52190(16) 0.0542(7) Uani 1 1 d . . . . .
H00I H 0.7477 0.7859 0.4922 0.065 Uiso 1 1 calc R . . . .
C00J C 0.4904(3) 0.7921(2) 0.25901(15) 0.0469(6) Uani 1 1 d . . . . .
C00K C 0.4473(3) 0.5592(3) 0.52965(15) 0.0512(7) Uani 1 1 d . . . . .
H00K H 0.3867 0.5371 0.5600 0.061 Uiso 1 1 calc R . . . .
C00L C 0.5874(3) 0.8783(2) 0.35890(14) 0.0477(6) Uani 1 1 d . . . . .
C00M C 0.4326(4) 1.1270(3) 0.3995(2) 0.0715(10) Uani 1 1 d . . . . .
H00M H 0.4558 1.1940 0.4085 0.086 Uiso 1 1 calc R . . . .
C00N C 0.8444(3) 0.5455(3) 0.30053(16) 0.0585(8) Uani 1 1 d . . . . .
H00N H 0.8034 0.5741 0.2632 0.070 Uiso 1 1 calc R . . . .
C00O C 0.3014(3) 0.7693(3) 0.18926(18) 0.0586(8) Uani 1 1 d . . . . .
H00O H 0.3166 0.8326 0.1693 0.070 Uiso 1 1 calc R . . . .
C00P C 0.8779(3) 0.5318(3) 0.42045(17) 0.0611(8) Uani 1 1 d . . . . .
H00P H 0.8603 0.5512 0.4654 0.073 Uiso 1 1 calc R . . . .
C00Q C 0.3635(3) 0.9285(3) 0.37161(17) 0.0565(8) Uani 1 1 d . . . . .
H00Q H 0.3398 0.8619 0.3618 0.068 Uiso 1 1 calc R . . . .
C00R C 0.6721(4) 0.8061(3) 0.58525(19) 0.0664(9) Uani 1 1 d . . . . .
H00R H 0.7216 0.8608 0.5980 0.080 Uiso 1 1 calc R . . . .
C00S C 0.2006(3) 0.7132(3) 0.1692(2) 0.0687(10) Uani 1 1 d . . . . .
H00S H 0.1462 0.7399 0.1370 0.082 Uiso 1 1 calc R . . . .
C00T C 0.5101(3) 0.6914(3) 0.61201(16) 0.0587(9) Uani 1 1 d . . . . .
H00T H 0.4503 0.6686 0.6426 0.070 Uiso 1 1 calc R . . . .
C00U C 0.3569(3) 0.6358(3) 0.26752(16) 0.0559(7) Uani 1 1 d . . . . .
H00U H 0.4087 0.6098 0.3014 0.067 Uiso 1 1 calc R . . . .
C00V C 0.1801(4) 0.6180(3) 0.1968(2) 0.0704(10) Uani 1 1 d . . . . .
H00V H 0.1133 0.5795 0.1821 0.084 Uiso 1 1 calc R . . . .
C00W C 0.2762(4) 1.0022(3) 0.3841(2) 0.0685(9) Uani 1 1 d . . . . .
H00W H 0.1934 0.9848 0.3834 0.082 Uiso 1 1 calc R . . . .
C00X C 0.5827(4) 0.7705(3) 0.63038(17) 0.0704(10) Uani 1 1 d . . . . .
H00X H 0.5728 0.8012 0.6732 0.084 Uiso 1 1 calc R . . . .
C00Y C 0.2580(4) 0.5797(3) 0.24581(19) 0.0655(9) Uani 1 1 d . . . . .
H00Y H 0.2437 0.5154 0.2644 0.079 Uiso 1 1 calc R . . . .
C00Z C 0.9326(4) 0.4722(3) 0.28882(19) 0.0661(9) Uani 1 1 d . . . . .
H00Z H 0.9511 0.4522 0.2441 0.079 Uiso 1 1 calc R . . . .
C010 C 0.9658(4) 0.4578(4) 0.4087(2) 0.0705(10) Uani 1 1 d . . . . .
H010 H 1.0067 0.4274 0.4454 0.085 Uiso 1 1 calc R . . . .
C011 C 0.3102(4) 1.1008(3) 0.3976(2) 0.0753(11) Uani 1 1 d . . . . .
H011 H 0.2505 1.1502 0.4056 0.090 Uiso 1 1 calc R . . . .
C012 C 0.2988(5) 0.3952(5) 0.4851(3) 0.1003(17) Uani 1 1 d . . . . .
H01A H 0.2522 0.3453 0.4600 0.150 Uiso 1 1 calc GR . . . .
H01B H 0.2465 0.4513 0.4974 0.150 Uiso 1 1 calc GR . . . .
H01C H 0.3315 0.3646 0.5261 0.150 Uiso 1 1 calc GR . . . .
C1 C 0.9921(3) 0.4296(3) 0.3425(2) 0.0640(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl00 C1 1.757(4) . ?
O002 H002 0.8200 . ?
O002 C009 1.352(3) . ?
O003 C00L 1.208(4) . ?
O004 C008 1.360(4) . ?
O004 C012 1.411(5) . ?
O005 C00J 1.214(4) . ?
C006 C009 1.366(4) . ?
C006 C00A 1.434(3) . ?
C006 C00E 1.525(4) . ?
C007 C00A 1.423(4) . ?
C007 C00K 1.405(5) . ?
C007 C00T 1.417(4) . ?
C008 C009 1.419(4) . ?
C008 C00K 1.364(4) . ?
C00A C00I 1.413(4) . ?
C00B H00B 0.9300 . ?
C00B C00D 1.378(5) . ?
C00B C00M 1.371(5) . ?
C00C H00A 0.9700 . ?
C00C H00C 0.9700 . ?
C00C C00E 1.547(4) . ?
C00C C00F 1.529(4) . ?
C00D C00L 1.499(4) . ?
C00D C00Q 1.395(5) . ?
C00E H00E 0.9800 . ?
C00E C00G 1.525(4) . ?
C00F H00F 0.9800 . ?
C00F C00J 1.525(4) . ?
C00F C00L 1.525(4) . ?
C00G C00N 1.384(4) . ?
C00G C00P 1.388(4) . ?
C00H C00J 1.488(4) . ?
C00H C00O 1.388(4) . ?
C00H C00U 1.392(5) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.375(5) . ?
C00K H00K 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C011 1.377(6) . ?
C00N H00N 0.9300 . ?
C00N C00Z 1.376(5) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.377(5) . ?
C00P H00P 0.9300 . ?
C00P C010 1.382(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.376(5) . ?
C00R H00R 0.9300 . ?
C00R C00X 1.391(6) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.376(6) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.351(6) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.370(5) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.370(6) . ?
C00W H00W 0.9300 . ?
C00W C011 1.369(6) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C1 1.349(5) . ?
C010 H010 0.9300 . ?
C010 C1 1.367(6) . ?
C011 H011 0.9300 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 O002 H002 109.5 . . ?
C008 O004 C012 117.3(3) . . ?
C009 C006 C00A 118.8(3) . . ?
C009 C006 C00E 118.9(2) . . ?
C00A C006 C00E 122.2(3) . . ?
C00K C007 C00A 120.4(3) . . ?
C00K C007 C00T 120.8(3) . . ?
C00T C007 C00A 118.8(3) . . ?
O004 C008 C009 113.4(3) . . ?
O004 C008 C00K 126.6(3) . . ?
C00K C008 C009 120.0(3) . . ?
O002 C009 C006 119.0(2) . . ?
O002 C009 C008 119.1(3) . . ?
C006 C009 C008 122.0(3) . . ?
C007 C00A C006 118.7(3) . . ?
C00I C00A C006 123.5(3) . . ?
C00I C00A C007 117.8(3) . . ?
C00D C00B H00B 119.5 . . ?
C00M C00B H00B 119.5 . . ?
C00M C00B C00D 121.1(3) . . ?
H00A C00C H00C 107.4 . . ?
C00E C00C H00A 108.4 . . ?
C00E C00C H00C 108.4 . . ?
C00F C00C H00A 108.4 . . ?
C00F C00C H00C 108.4 . . ?
C00F C00C C00E 115.6(2) . . ?
C00B C00D C00L 118.7(3) . . ?
C00B C00D C00Q 118.8(3) . . ?
C00Q C00D C00L 122.4(3) . . ?
C006 C00E C00C 112.4(2) . . ?
C006 C00E H00E 106.6 . . ?
C00C C00E H00E 106.6 . . ?
C00G C00E C006 111.6(2) . . ?
C00G C00E C00C 112.4(2) . . ?
C00G C00E H00E 106.6 . . ?
C00C C00F H00F 109.2 . . ?
C00C C00F C00J 106.7(2) . . ?
C00C C00F C00L 113.5(2) . . ?
C00J C00F H00F 109.2 . . ?
C00L C00F H00F 109.2 . . ?
C00L C00F C00J 108.8(2) . . ?
C00N C00G C00E 124.0(3) . . ?
C00N C00G C00P 117.0(3) . . ?
C00P C00G C00E 118.9(3) . . ?
C00O C00H C00J 119.3(3) . . ?
C00O C00H C00U 119.0(3) . . ?
C00U C00H C00J 121.7(3) . . ?
C00A C00I H00I 119.3 . . ?
C00R C00I C00A 121.3(4) . . ?
C00R C00I H00I 119.3 . . ?
O005 C00J C00F 118.2(3) . . ?
O005 C00J C00H 121.7(3) . . ?
C00H C00J C00F 120.0(2) . . ?
C007 C00K H00K 120.0 . . ?
C008 C00K C007 120.1(3) . . ?
C008 C00K H00K 120.0 . . ?
O003 C00L C00D 120.9(3) . . ?
O003 C00L C00F 120.9(3) . . ?
C00D C00L C00F 118.2(3) . . ?
C00B C00M H00M 120.2 . . ?
C00B C00M C011 119.7(4) . . ?
C011 C00M H00M 120.2 . . ?
C00G C00N H00N 119.2 . . ?
C00Z C00N C00G 121.7(3) . . ?
C00Z C00N H00N 119.2 . . ?
C00H C00O H00O 120.0 . . ?
C00S C00O C00H 120.1(4) . . ?
C00S C00O H00O 120.0 . . ?
C00G C00P H00P 119.4 . . ?
C010 C00P C00G 121.3(3) . . ?
C010 C00P H00P 119.4 . . ?
C00D C00Q H00Q 120.1 . . ?
C00W C00Q C00D 119.7(3) . . ?
C00W C00Q H00Q 120.1 . . ?
C00I C00R H00R 119.8 . . ?
C00I C00R C00X 120.4(4) . . ?
C00X C00R H00R 119.8 . . ?
C00O C00S H00S 119.9 . . ?
C00O C00S C00V 120.2(4) . . ?
C00V C00S H00S 119.9 . . ?
C007 C00T H00T 119.1 . . ?
C00X C00T C007 121.7(3) . . ?
C00X C00T H00T 119.1 . . ?
C00H C00U H00U 119.8 . . ?
C00Y C00U C00H 120.3(3) . . ?
C00Y C00U H00U 119.8 . . ?
C00S C00V H00V 120.0 . . ?
C00Y C00V C00S 120.1(4) . . ?
C00Y C00V H00V 120.0 . . ?
C00Q C00W H00W 119.7 . . ?
C011 C00W C00Q 120.6(4) . . ?
C011 C00W H00W 119.7 . . ?
C00R C00X H00X 120.0 . . ?
C00T C00X C00R 120.0(3) . . ?
C00T C00X H00X 120.0 . . ?
C00U C00Y C00V 120.3(4) . . ?
C00U C00Y H00Y 119.8 . . ?
C00V C00Y H00Y 119.8 . . ?
C00N C00Z H00Z 120.1 . . ?
C1 C00Z C00N 119.7(3) . . ?
C1 C00Z H00Z 120.1 . . ?
C00P C010 H010 120.3 . . ?
C1 C010 C00P 119.3(3) . . ?
C1 C010 H010 120.3 . . ?
C00M C011 H011 120.0 . . ?
C00W C011 C00M 120.1(4) . . ?
C00W C011 H011 120.0 . . ?
O004 C012 H01A 109.5 . . ?
O004 C012 H01B 109.5 . . ?
O004 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00Z C1 Cl00 119.1(3) . . ?
C00Z C1 C010 121.0(3) . . ?
C010 C1 Cl00 119.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O004 C008 C009 O002 -0.1(4) . . . . ?
O004 C008 C009 C006 178.5(3) . . . . ?
O004 C008 C00K C007 -179.3(3) . . . . ?
C006 C00A C00I C00R -178.6(3) . . . . ?
C006 C00E C00G C00N 129.4(3) . . . . ?
C006 C00E C00G C00P -52.3(4) . . . . ?
C007 C00A C00I C00R 0.6(4) . . . . ?
C007 C00T C00X C00R 0.4(6) . . . . ?
C009 C006 C00A C007 -0.5(4) . . . . ?
C009 C006 C00A C00I 178.8(3) . . . . ?
C009 C006 C00E C00C 65.6(3) . . . . ?
C009 C006 C00E C00G -61.8(3) . . . . ?
C009 C008 C00K C007 -0.3(5) . . . . ?
C00A C006 C009 O002 179.7(2) . . . . ?
C00A C006 C009 C008 1.1(4) . . . . ?
C00A C006 C00E C00C -112.9(3) . . . . ?
C00A C006 C00E C00G 119.7(3) . . . . ?
C00A C007 C00K C008 0.9(4) . . . . ?
C00A C007 C00T C00X 0.0(5) . . . . ?
C00A C00I C00R C00X -0.2(5) . . . . ?
C00B C00D C00L O003 11.3(4) . . . . ?
C00B C00D C00L C00F -167.4(3) . . . . ?
C00B C00D C00Q C00W -0.6(5) . . . . ?
C00B C00M C011 C00W -0.2(7) . . . . ?
C00C C00E C00G C00N 2.0(4) . . . . ?
C00C C00E C00G C00P -179.7(3) . . . . ?
C00C C00F C00J O005 -80.2(3) . . . . ?
C00C C00F C00J C00H 98.0(3) . . . . ?
C00C C00F C00L O003 2.0(4) . . . . ?
C00C C00F C00L C00D -179.3(2) . . . . ?
C00D C00B C00M C011 0.6(6) . . . . ?
C00D C00Q C00W C011 1.0(6) . . . . ?
C00E C006 C009 O002 1.1(4) . . . . ?
C00E C006 C009 C008 -177.5(3) . . . . ?
C00E C006 C00A C007 178.1(2) . . . . ?
C00E C006 C00A C00I -2.7(4) . . . . ?
C00E C00C C00F C00J -170.0(2) . . . . ?
C00E C00C C00F C00L 70.1(3) . . . . ?
C00E C00G C00N C00Z 177.6(3) . . . . ?
C00E C00G C00P C010 -178.2(3) . . . . ?
C00F C00C C00E C006 43.6(3) . . . . ?
C00F C00C C00E C00G 170.5(2) . . . . ?
C00G C00N C00Z C1 0.5(6) . . . . ?
C00G C00P C010 C1 0.4(6) . . . . ?
C00H C00O C00S C00V -2.3(5) . . . . ?
C00H C00U C00Y C00V -1.0(5) . . . . ?
C00I C00R C00X C00T -0.3(6) . . . . ?
C00J C00F C00L O003 -116.7(3) . . . . ?
C00J C00F C00L C00D 62.1(3) . . . . ?
C00J C00H C00O C00S 178.6(3) . . . . ?
C00J C00H C00U C00Y -176.9(3) . . . . ?
C00K C007 C00A C006 -0.5(4) . . . . ?
C00K C007 C00A C00I -179.8(3) . . . . ?
C00K C007 C00T C00X 179.3(3) . . . . ?
C00K C008 C009 O002 -179.3(3) . . . . ?
C00K C008 C009 C006 -0.7(5) . . . . ?
C00L C00D C00Q C00W -178.4(3) . . . . ?
C00L C00F C00J O005 42.7(4) . . . . ?
C00L C00F C00J C00H -139.1(3) . . . . ?
C00M C00B C00D C00L 177.7(3) . . . . ?
C00M C00B C00D C00Q -0.2(5) . . . . ?
C00N C00G C00P C010 0.3(5) . . . . ?
C00N C00Z C1 Cl00 179.3(3) . . . . ?
C00N C00Z C1 C010 0.3(6) . . . . ?
C00O C00H C00J O005 -24.5(4) . . . . ?
C00O C00H C00J C00F 157.4(3) . . . . ?
C00O C00H C00U C00Y 0.6(5) . . . . ?
C00O C00S C00V C00Y 1.9(6) . . . . ?
C00P C00G C00N C00Z -0.7(5) . . . . ?
C00P C010 C1 Cl00 -179.7(3) . . . . ?
C00P C010 C1 C00Z -0.7(7) . . . . ?
C00Q C00D C00L O003 -170.9(3) . . . . ?
C00Q C00D C00L C00F 10.4(4) . . . . ?
C00Q C00W C011 C00M -0.6(7) . . . . ?
C00S C00V C00Y C00U -0.3(6) . . . . ?
C00T C007 C00A C006 178.8(3) . . . . ?
C00T C007 C00A C00I -0.5(4) . . . . ?
C00T C007 C00K C008 -178.4(3) . . . . ?
C00U C00H C00J O005 152.9(3) . . . . ?
C00U C00H C00J C00F -25.2(4) . . . . ?
C00U C00H C00O C00S 1.1(5) . . . . ?
C012 O004 C008 C009 -177.1(4) . . . . ?
C012 O004 C008 C00K 2.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-02-24
_olex2_submission_special_instructions 'No special instructions were received'
